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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F11%3A43880128%21RIV12-MSM-22340___
rdf:type
n11:Vysledek skos:Concept
dcterms:description
The gas-phase photoelectron spectra of ethene, formaldehyde, formic acid and difluoromethane are simulated using the reflection principle and the unrestricted second-order algebraic diagrammatic construction [UADC(2)] scheme of the polarization propagator for the computation of the vertical-excited states of the cations at the equilibrium geometry of the parent neutral molecule. Comparison is made with experimental spectra and the established highly accurate ionization IP-ADC(3) theory to gain insight into the accuracy and applicability of recently developed excitation UADC schemes. Within UADC(2), we distinguish between the strict and extended schemes UADC(2)-s and UADC(2)-x. While the latter approach is found to slightly underestimate the experimental photoelectron spectra by 0.3?eV and can thus be regarded as a reliable scheme within the limits of the applied reflection principle and the underlying approximations, the UADC(2)-s scheme tends to overestimate the excitation energies by about 0.5?eV. Time-dependent density functional theory is also applied in combination with the standard B3LYP?xc functional and turns out to be a useful computational tool for the simulation of the photoelectron spectra of the studied species. The gas-phase photoelectron spectra of ethene, formaldehyde, formic acid and difluoromethane are simulated using the reflection principle and the unrestricted second-order algebraic diagrammatic construction [UADC(2)] scheme of the polarization propagator for the computation of the vertical-excited states of the cations at the equilibrium geometry of the parent neutral molecule. Comparison is made with experimental spectra and the established highly accurate ionization IP-ADC(3) theory to gain insight into the accuracy and applicability of recently developed excitation UADC schemes. Within UADC(2), we distinguish between the strict and extended schemes UADC(2)-s and UADC(2)-x. While the latter approach is found to slightly underestimate the experimental photoelectron spectra by 0.3?eV and can thus be regarded as a reliable scheme within the limits of the applied reflection principle and the underlying approximations, the UADC(2)-s scheme tends to overestimate the excitation energies by about 0.5?eV. Time-dependent density functional theory is also applied in combination with the standard B3LYP?xc functional and turns out to be a useful computational tool for the simulation of the photoelectron spectra of the studied species.
dcterms:title
Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations
skos:prefLabel
Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations
skos:notation
RIV/60461373:22340/11:43880128!RIV12-MSM-22340___
n11:predkladatel
n12:orjk%3A22340
n3:aktivita
n4:S
n3:aktivity
S
n3:cisloPeriodika
17
n3:dodaniDat
n13:2012
n3:domaciTvurceVysledku
n14:1781073 n14:4471091
n3:druhVysledku
n9:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n19:predkladatel
n3:idSjednocenehoVysledku
229464
n3:idVysledku
RIV/60461373:22340/11:43880128
n3:jazykVysledku
n8:eng
n3:klicovaSlova
reflection principle; photochemistry; excited-state calculations; computational chemistry; algebraic diagrammatic construction
n3:klicoveSlovo
n5:computational%20chemistry n5:excited-state%20calculations n5:algebraic%20diagrammatic%20construction n5:photochemistry n5:reflection%20principle
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[09C0FC38F967]
n3:nazevZdroje
ChemPhysChem
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n13:2011
n3:svazekPeriodika
12
n3:tvurceVysledku
Slavíček, Petr Dreuw, Andreas Eisenbrandt, Pierre Knippenberg, Stefan Šištík, Lukáš
n3:wos
000297693200014
s:issn
1439-4235
s:numberOfPages
13
n10:doi
10.1002/cphc.201100485
n17:organizacniJednotka
22340